✍ Scribed by H. Preuss; H. Stoll; U. Wedig; Th. Krüger
No coin nor oath required. For personal study only.
Semilocal pseudopotentials have been determined for first–row (Li to Ne), second row (Na to Ar), and third‐row atoms (K, Ca). Core–valence correlation is included by adjusting the pseudopotentials to experimental energies of ions with a single valence electron. Correlation within the valence shell is taken into account by using the spin–density functional formalism. The approximations involved in this approach are tested for atomic ionization energies as well as binding energies of monohydrides and alkali diatomics, agreement with experiment is usually satisfactory, but in certain applications density functionals should be already included in the fitting of the local part of the pseudopotential. In addition, 3__s__/3__p__ and 3__s__/2__p__ basis sets (for first and second row, respectively), designed for use in connection with our pseudopotentials, are given; it is shown that they yield reasonable results for both SCF and correlation energies.
📜 SIMILAR VOLUMES
Although our microscopic view of solids is still evolving, for a large class of materials one can construct a useful first principles or ''standard model'' of solids which is sufficiently robust to explain and predict many physical properties. Both electronic and structural properties can be studied